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| CAS No.: | 2936-70-1 |
|---|---|
| Name: | PHENYL-BETA-D-THIOGLUCOPYRANOSIDE |
| Article Data: | 103 |
| Molecular Structure: | |
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|
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| Formula: | C12H16O5S |
| Molecular Weight: | 272.322 |
| Synonyms: | Glucopyranoside,phenyl 1-thio-, β-D-(8CI);Glucoside, phenyl 1-thio- (6CI);NSC 231833;Phenyl β-D-thioglucoside;Phenyl-1-thio-β-D-glucopyranoside;Thiophenolthio-β-glucoside;phenyl 1-thiohexopyranoside;2-(hydroxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triol; |
| EINECS: | 1533716-785-6 |
| Density: | 1.48 g/cm3 |
| Melting Point: | 135℃ |
| Boiling Point: | 510.7 °C at 760 mmHg |
| Flash Point: | 262.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 115.45000 |
| LogP: | -0.42140 |
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Specification
The β-D-Glucopyranoside, phenyl1-thio-, with the CAS registry number 2936-70-1, has the systematic name of phenyl 1-thiohexopyranoside. It belongs to the product category of Carbohydrates. And the molecular formula of the chemical is C12H16O5S.
The characteristics of β-D-Glucopyranoside, phenyl1-thio- are as followings: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 71.45 Å2; (7)Index of Refraction: 1.667; (8)Molar Refractivity: 68.27 cm3; (9)Molar Volume: 183.2 cm3; (10)Polarizability: 27.06×10-24cm3; (11)Surface Tension: 78.2 dyne/cm; (12)Density: 1.48 g/cm3; (13)Flash Point: 262.6 °C; (14)Enthalpy of Vaporization: 82.28 kJ/mol; (15)Boiling Point: 510.7 °C at 760 mmHg; (16)Vapour Pressure: 2.98E-11 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(c1ccccc1)C2OC(C(O)C(O)C2O)CO
(2)InChI: InChI=1/C12H16O5S/c13-6-8-9(14)10(15)11(16)12(17-8)18-7-4-2-1-3-5-7/h1-5,8-16H,6H2
(3)InChIKey: OVLYAISOYPJBLU-UHFFFAOYAJ